Geometry & MOs

Info

ID:	182277
PubChem CID:	76869686
Reduced:	INO4C20H22 (1)
Stoich.:	ABC4D20E22 (1)
Weight, g/mol:	397.069654
ΔH_f, kcal/mol:	-85.12
Dipole, Da:	4.86
IP(EA), eV:	-8.91(-1.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-1-oxo-8aH-isoquinoline-3-carboxamide

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C2(CCOCC2)CNC(=O)C=CC3=CC=C(O3)I

DOS

IR

Vibrations